MOST STABLE ISOMER AND SINGLET-TRIPLET ENERGY SEPARATION IN THE HC4N MOLECULE

被引：23

作者：

AOKI, K ^{[1
]}

IKUTA, S ^{[1
]}

MURAKAMI, A ^{[1
]}

机构：

[1] MITSUBISHI KASEI CORP,RES CTR,MIDORI KU,YOKOHAMA 227,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 209卷 / 03期

关键词：

D O I：

10.1016/0009-2614(93)80095-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Geometrical structures of various isomers in the HC4N molecule were studied by the second-order Moller-Plesset perturbation (MP2) method with the Huzinaga-Dunning D95** basis set. The relative stability was obtained using the single-reference SDCI + Q method with the general contraction scheme of the [5s3p2d1f(C and N)/3s2p1d(H)] basis set. The most stable isomer is a singlet (1) with a C3-ring, being 8.6 kcal/mol lower in energy than the triplet linear 6. Several isomers exist within 1 eV of the most stable species.

引用

页码：211 / 215

页数：5

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